Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

Abstract

Under the guidance of our theoretical calculations, we synthesized a lead-free double perovskite ((CH₃NH₃)₂AgBiI₆) and explored its electronic structure and optical properties using a combination of experiment and density functional theory. (CH₃NH₃)₂AgBiI₆ has an indirect bandgap of 1.96 eV, and exhibits high-stability in air.